2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide

C25H27Cl2N5OS — CID 3842141

About 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (PubChem CID 3842141) has the molecular formula C25H27Cl2N5OS and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• PubChem CID: 3842141
• Molecular Formula: C25H27Cl2N5OS
• Molecular Weight: 516.50 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
• SMILES: CC(=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1C1CCCCC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H27Cl2N5OS/c1-16-8-10-18(11-9-16)24-30-31-25(32(24)20-6-4-3-5-7-20)34-15-23(33)29-28-17(2)19-12-13-21(26)22(27)14-19/h8-14,20H,3-7,15H2,1-2H3,(H,29,33)
• InChIKey: OQZGCCBHENUCNX-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The IUPAC name of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide (CID 3842141) is 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide.

What is the SMILES notation for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The canonical SMILES for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is CC(=NNC(=O)CSc1nnc(-c2ccc(C)cc2)n1C1CCCCC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

The InChIKey is OQZGCCBHENUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5OS/c1-16-8-10-18(11-9-16)24-30-31-25(32(24)20-6-4-3-5-7-20)34-15-23(33)29-28-17(2)19-12-13-21(26)22(27)14-19/h8-14,20H,3-7,15H2,1-2H3,(H,29,33).

What are the key properties of 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide?

2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide has a molecular weight of 516.50 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 3842141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).